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Substance Name: Diisobutyl carbinol
RN: 108-82-7
UNII: X5ATE41R0F
InChIKey: HXQPUEQDBSPXTE-UHFFFAOYSA-N

Note

  • Fragrance.

Molecular Formula

  • C9-H20-O

Molecular Weight

  • 144.256
 
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Names and Synonyms

Name of Substance

  • Diisobutyl carbinol

Synonyms

  • 2,6-Dimethyl heptanol-4
  • 2,6-Dimethyl-4-heptanol
  • 4-01-00-01810 (Beilstein Handbook Reference)
  • 4-Heptanol, 2,6-dimethyl-
  • 4-Hydroxy-2,6-dimethyl heptane
  • AI3-14496
  • BRN 1733804
  • Diisobutyl carbinol
  • Diisobutylcarbinol
  • EINECS 203-619-6
  • FEMA No. 3140
  • HSDB 5140
  • Nonyl alcohol, secondary
  • NSC 62683
  • sec-Nonyl alcohol
  • UNII-X5ATE41R0F

Systematic Names

  • 2,6-Dimethylheptan-4-ol
  • 4-Heptanol, 2,6-dimethyl-

Superlist Names

  • 2,6-Dimethyl-4-heptanol
  • 4-Heptanol, 2,6-dimethyl-
  • Diisobutylcarbinol

Registry Numbers

CAS Registry Number

  • 108-82-7

FDA UNII

  • X5ATE41R0F

Other Registry Number

  • 84295-44-3

System Generated Number

  • 0000108827

Structure Descriptors

InChI

1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

InChIKey

HXQPUEQDBSPXTE-UHFFFAOYSA-N

Smiles

CC(C)CC(CC(C)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3530mg/kg (3530mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 4, 1961.
rabbit LD50 skin 4600mg/kg (4600mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 22, 1974.
rat LD50 intraperitoneal 800mg/kg (800mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 22, 1974.
rat LD50 oral 3560mg/kg (3560mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 174.5 deg C   EXP
log P (octanol-water) 3.080 (none)   EST
Water Solubility 445 mg/L 25 EXP
Vapor Pressure 0.303 mm Hg 25 EXP
Henry's Law Constant 1.29E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.87E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.